PC-Compounds ::= { { id { id cid 70619248 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, element { ca, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h }, radical { { aid 1, type triplet } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17 }, aid2 { 5, 7, 18, 30, 18, 6, 8, 9, 12, 10, 11, 14, 19, 15, 20, 16, 21, 17, 22, 23, 24, 25, 16, 17, 18, 15, 28, 29, 26, 27 }, order { single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, conformers { { x { { 6538, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 1732, 10, -3 }, { 4538, 10, -3 }, { 2023, 10, -3 }, { 1403, 10, -3 }, { 783, 10, -3 }, { 1732, 10, -3 }, { 4538, 10, -3 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 4001, 10, -3 } }, y { { 362, 10, -2 }, { 262, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 362, 10, -2 }, { 562, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 662, 10, -2 }, { 81, 10, -2 }, { 243, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { 362, 10, -2 }, { 424, 10, -2 }, { 362, 10, -2 }, { 543, 10, -2 }, { 543, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { 774, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 7, 8, 9, 10, 11, 13, 13, 14 }, aid2 { 6, 8, 9, 10, 11, 14, 15, 16, 17, 16, 17, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 256, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07030000000080000000000000000000000000000003060 00000000000000014000001A00000800000C04809800320E80000600880220D208000208002420 000888010608C80C263284351A827920A4C01108B98788EC2CCE20000000000800004000000000 100000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H12O3.Ca/c1-10-4-2-3-5-13(10)17-12-8-6-11(7-9- 12)14(15)16;/h2-9H,1H3,(H,15,16);" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SFQAGYBYHXGXFL-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "268.0412351" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H12CaO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "268.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1OC2=CC=C(C=C2)C(=O)O.[Ca]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1OC2=CC=C(C=C2)C(=O)O.[Ca]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 465, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "268.0412351" } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }